methyl 3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidine-1-carboxylate

• ChemBase编号: 404335
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)OC)CCC2)ccc1
• Canonical SMILES: COC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-28-22(27)25-11-5-8-17(14-25)21(26)23-18-9-4-7-15(12-18)20-13-16-6-2-3-10-19(16)24-20/h2-4,6-7,9-10,12-13,17,24H,5,8,11,14H2,1H3,(H,23,26)
• InChIKey: JYXJAICFNKUGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidine-1-carboxylate
• 别名: methyl 3-({[3-(1H-indol-2-yl)phenyl]amino}carbonyl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.76087
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3656635
• LogD (pH = 7.4): 3.3656633
• Log P: 3.3656635
• 摩尔折射率: 108.4883 cm^3
• 极化性: 43.59322 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.57
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4